2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

C17H31N5O6S — CID 18235057

IUPAC2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H31N5O6S/c1-8(2)6-11(17(27)28)21-16(26)12(7-29)22-15(25)10(4-5-13(19)23)20-14(24)9(3)18/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyIUHOGGGJENNLJL-UHFFFAOYSA-N
MW433.53 g/mol
LogP-1.89
Rot. Bonds13

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18235057) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID18235057
Molecular FormulaC17H31N5O6S
Molecular Weight433.53 g/mol
Exact Mass433.20
IUPAC Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H31N5O6S/c1-8(2)6-11(17(27)28)21-16(26)12(7-29)22-15(25)10(4-5-13(19)23)20-14(24)9(3)18/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyIUHOGGGJENNLJL-UHFFFAOYSA-N
XLogP-1.89
TPSA193.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 5-1.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18235053
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145453616
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18235047
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18478852
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18487216
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 22704952
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18480846
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18237070
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18235493
(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 46935384
4-amino-5-[[5-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265040

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid (CID 18235057) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is IUHOGGGJENNLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-8(2)6-11(17(27)28)21-16(26)12(7-29)22-15(25)10(4-5-13(19)23)20-14(24)9(3)18/h8-12,29H,4-7,18H2,1-3H3,(H2,19,23)(H,20,24)(H,21,26)(H,22,25)(H,27,28).
What are the key properties of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 433.53 g/mol, XLogP of -1.89, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18235057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).